update deallocate, suffix flags

src/angle_hybrid.cpp

@@ -48,14 +48,7 @@ AngleHybrid::~AngleHybrid()
     delete[] keywords;
   }
 
-  if (allocated) {
+  deallocate();
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] nanglelist;
-    delete[] maxangle;
-    for (int i = 0; i < nstyles; i++) memory->destroy(anglelist[i]);
-    delete[] anglelist;
-  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -171,6 +164,22 @@ void AngleHybrid::allocate()
   for (int m = 0; m < nstyles; m++) anglelist[m] = nullptr;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void AngleHybrid::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memory->destroy(map);
+  delete[] nanglelist;
+  delete[] maxangle;
+  for (int i = 0; i < nstyles; i++) memory->destroy(anglelist[i]);
+  delete[] anglelist;
+}
+
 /* ----------------------------------------------------------------------
    create one angle style for each arg in list
 ------------------------------------------------------------------------- */
@@ -190,15 +199,7 @@ void AngleHybrid::settings(int narg, char **arg)
     delete[] keywords;
   }
 
-  if (allocated) {
+  deallocate();
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] nanglelist;
-    delete[] maxangle;
-    for (i = 0; i < nstyles; i++) memory->destroy(anglelist[i]);
-    delete[] anglelist;
-  }
-  allocated = 0;
 
   // allocate list of sub-styles
 
@@ -367,7 +368,7 @@ void AngleHybrid::read_restart(FILE *fp)
     keywords[m] = new char[n];
     if (me == 0) utils::sfread(FLERR, keywords[m], sizeof(char), n, fp, nullptr, error);
     MPI_Bcast(keywords[m], n, MPI_CHAR, 0, world);
-    styles[m] = force->new_angle(keywords[m], 0, dummy);
+    styles[m] = force->new_angle(keywords[m], 1, dummy);
     styles[m]->read_restart_settings(fp);
   }
 }

src/angle_hybrid.h

@@ -42,14 +42,14 @@ class AngleHybrid : public Angle {
   double single(int, int, int, int) override;
   double memory_usage() override;
 
- private:
+ protected:
   int *map;    // which style each angle type points to
-
   int *nanglelist;     // # of angles in sub-style anglelists
   int *maxangle;       // max # of angles sub-style lists can store
   int ***anglelist;    // anglelist for each sub-style
 
-  void allocate();
+  virtual void allocate();
+  virtual void deallocate();
 };
 
 }    // namespace LAMMPS_NS

src/dihedral_hybrid.cpp

@@ -48,14 +48,7 @@ DihedralHybrid::~DihedralHybrid()
     delete[] keywords;
   }
 
-  if (allocated) {
+  deallocate();
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] ndihedrallist;
-    delete[] maxdihedral;
-    for (int i = 0; i < nstyles; i++) memory->destroy(dihedrallist[i]);
-    delete[] dihedrallist;
-  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -172,6 +165,20 @@ void DihedralHybrid::allocate()
   for (int m = 0; m < nstyles; m++) dihedrallist[m] = nullptr;
 }
 
+void DihedralHybrid::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memory->destroy(map);
+  delete[] ndihedrallist;
+  delete[] maxdihedral;
+  for (int i = 0; i < nstyles; i++) memory->destroy(dihedrallist[i]);
+  delete[] dihedrallist;
+}
+
 /* ----------------------------------------------------------------------
    create one dihedral style for each arg in list
 ------------------------------------------------------------------------- */
@@ -191,15 +198,7 @@ void DihedralHybrid::settings(int narg, char **arg)
     delete[] keywords;
   }
 
-  if (allocated) {
+  deallocate();
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] ndihedrallist;
-    delete[] maxdihedral;
-    for (i = 0; i < nstyles; i++) memory->destroy(dihedrallist[i]);
-    delete[] dihedrallist;
-  }
-  allocated = 0;
 
   // allocate list of sub-styles
 
@@ -365,7 +364,7 @@ void DihedralHybrid::read_restart(FILE *fp)
     keywords[m] = new char[n];
     if (me == 0) utils::sfread(FLERR, keywords[m], sizeof(char), n, fp, nullptr, error);
     MPI_Bcast(keywords[m], n, MPI_CHAR, 0, world);
-    styles[m] = force->new_dihedral(keywords[m], 0, dummy);
+    styles[m] = force->new_dihedral(keywords[m], 1, dummy);
     styles[m]->read_restart_settings(fp);
   }
 }

src/dihedral_hybrid.h

@@ -40,14 +40,15 @@ class DihedralHybrid : public Dihedral {
   void read_restart(FILE *) override;
   double memory_usage() override;
 
- private:
+ protected:
   int *map;    // which style each dihedral type points to
 
   int *ndihedrallist;     // # of dihedrals in sub-style dihedrallists
   int *maxdihedral;       // max # of dihedrals sub-style lists can store
   int ***dihedrallist;    // dihedrallist for each sub-style
 
-  void allocate();
+  virtual void allocate();
+  virtual void deallocate();
 };
 
 }    // namespace LAMMPS_NS

src/improper_hybrid.cpp

@@ -48,14 +48,7 @@ ImproperHybrid::~ImproperHybrid()
     delete[] keywords;
   }
 
-  if (allocated) {
+  deallocate();
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] nimproperlist;
-    delete[] maximproper;
-    for (int i = 0; i < nstyles; i++) memory->destroy(improperlist[i]);
-    delete[] improperlist;
-  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -172,6 +165,22 @@ void ImproperHybrid::allocate()
   for (int m = 0; m < nstyles; m++) improperlist[m] = nullptr;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void ImproperHybrid::deallocate()
+{
+  if (!allocated) return;
+
+  allocated = 0;
+
+  memory->destroy(setflag);
+  memory->destroy(map);
+  delete[] nimproperlist;
+  delete[] maximproper;
+  for (int i = 0; i < nstyles; i++) memory->destroy(improperlist[i]);
+  delete[] improperlist;
+}
+
 /* ----------------------------------------------------------------------
    create one improper style for each arg in list
 ------------------------------------------------------------------------- */
@@ -191,15 +200,7 @@ void ImproperHybrid::settings(int narg, char **arg)
     delete[] keywords;
   }
 
-  if (allocated) {
+  deallocate();
-    memory->destroy(setflag);
-    memory->destroy(map);
-    delete[] nimproperlist;
-    delete[] maximproper;
-    for (i = 0; i < nstyles; i++) memory->destroy(improperlist[i]);
-    delete[] improperlist;
-  }
-  allocated = 0;
 
   // allocate list of sub-styles
 
@@ -357,7 +358,7 @@ void ImproperHybrid::read_restart(FILE *fp)
     keywords[m] = new char[n];
     if (me == 0) utils::sfread(FLERR, keywords[m], sizeof(char), n, fp, nullptr, error);
     MPI_Bcast(keywords[m], n, MPI_CHAR, 0, world);
-    styles[m] = force->new_improper(keywords[m], 0, dummy);
+    styles[m] = force->new_improper(keywords[m], 1, dummy);
     styles[m]->read_restart_settings(fp);
   }
 }

src/improper_hybrid.h

@@ -40,14 +40,15 @@ class ImproperHybrid : public Improper {
   void read_restart(FILE *) override;
   double memory_usage() override;
 
- private:
+ protected:
   int *map;    // which style each improper type points to
 
   int *nimproperlist;     // # of impropers in sub-style improperlists
   int *maximproper;       // max # of impropers sub-style lists can store
   int ***improperlist;    // improperlist for each sub-style
 
-  void allocate();
+  virtual void allocate();
+  virtual void deallocate();
 };
 
 }    // namespace LAMMPS_NS